Literature DB >> 34706606

Machine learning models in the prediction of drug metabolism: challenges and future perspectives.

Eleni E Litsa1, Payel Das2, Lydia E Kavraki1.   

Abstract

Entities:  

Keywords:  Drug metabolism; deep learning; drug metabolites; enzymes; machine learning; sites of metabolism

Mesh：

Year:  2021        PMID： 34706606      PMCID： PMC8759823          DOI： 10.1080/17425255.2021.1998454

Source DB:  PubMed          Journal:  Expert Opin Drug Metab Toxicol        ISSN： 1742-5255            Impact factor:   4.481


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  13 in total

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Review 3.  Metabolism of xenobiotics of human environments.

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Authors:  Hanyu Gao; Thomas J Struble; Connor W Coley; Yuran Wang; William H Green; Klavs F Jensen
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Review 5.  Computational methods and tools to predict cytochrome P450 metabolism for drug discovery.

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6.  A graph-convolutional neural network model for the prediction of chemical reactivity.

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7.  Molecular Transformer: A Model for Uncertainty-Calibrated Chemical Reaction Prediction.

Authors:  Philippe Schwaller; Teodoro Laino; Théophile Gaudin; Peter Bolgar; Christopher A Hunter; Costas Bekas; Alpha A Lee
Journal:  ACS Cent Sci       Date:  2019-08-30       Impact factor: 14.553

8.  Could graph neural networks learn better molecular representation for drug discovery? A comparison study of descriptor-based and graph-based models.

Authors:  Dejun Jiang; Zhenxing Wu; Chang-Yu Hsieh; Guangyong Chen; Ben Liao; Zhe Wang; Chao Shen; Dongsheng Cao; Jian Wu; Tingjun Hou
Journal:  J Cheminform       Date:  2021-02-17       Impact factor: 5.514

9.  Prediction of drug metabolites using neural machine translation.

Authors:  Eleni E Litsa; Payel Das; Lydia E Kavraki
Journal:  Chem Sci       Date:  2020-09-24       Impact factor: 9.825

10.  Predicting enzymatic reactions with a molecular transformer.

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Journal:  Chem Sci       Date:  2021-05-25       Impact factor: 9.825
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